Entering Gaussian System, Link 0=g03 Input=potscan_4.gjf Output=potscan_4.log Initial command: /local/gaussian/g03/bin-macosx/l1.exe /scratch/cjwu/Gau-52344.inp -scrdir=/scratch/cjwu/ Entering Link 1 = /local/gaussian/g03/bin-macosx/l1.exe PID= 52345. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64M-G03RevE.01 11-Sep-2007 26-Feb-2009 ****************************************** %chk=potscan_4.chk %mem=50mw ------------------------------------------------ # MP2/cc-pvdz opt=modredundant maxdisk=30GB test ------------------------------------------------ 1/18=120,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=16,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=1/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=16,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=1/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --------------------------------------------- Generated with COMPARE program by Chuanjie Wu --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.74598 1.10669 1.22578 H -1.68985 0.63115 2.2302 H -0.83256 1.72863 1.09334 H -2.62001 1.79539 1.2324 C -1.87464 0.06752 0.10953 H -2.78053 -0.5607 0.26198 H -1.96931 0.57075 -0.87831 O -0.72062 -0.75435 0.10153 H -0.81513 -1.40368 0.78572 The following ModRedundant input section has been read: D 1 5 8 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1127 estimate D2E/DX2 ! ! R2 R(1,3) 1.113 estimate D2E/DX2 ! ! R3 R(1,4) 1.1128 estimate D2E/DX2 ! ! R4 R(1,5) 1.5305 estimate D2E/DX2 ! ! R5 R(5,6) 1.1129 estimate D2E/DX2 ! ! R6 R(5,7) 1.1127 estimate D2E/DX2 ! ! R7 R(5,8) 1.4168 estimate D2E/DX2 ! ! R8 R(8,9) 0.948 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.7483 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.3826 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.8647 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.4265 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.1999 estimate D2E/DX2 ! ! A6 A(4,1,5) 111.0098 estimate D2E/DX2 ! ! A7 A(1,5,6) 110.597 estimate D2E/DX2 ! ! A8 A(1,5,7) 110.3392 estimate D2E/DX2 ! ! A9 A(1,5,8) 109.2392 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.9185 estimate D2E/DX2 ! ! A11 A(6,5,8) 109.654 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.066 estimate D2E/DX2 ! ! A13 A(5,8,9) 108.1832 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 58.4277 estimate D2E/DX2 ! ! D2 D(2,1,5,7) 177.7577 estimate D2E/DX2 ! ! D3 D(2,1,5,8) -62.3509 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 178.9553 estimate D2E/DX2 ! ! D5 D(3,1,5,7) -61.7147 estimate D2E/DX2 ! ! D6 D(3,1,5,8) 58.1767 estimate D2E/DX2 ! ! D7 D(4,1,5,6) -61.5026 estimate D2E/DX2 ! ! D8 D(4,1,5,7) 57.8274 estimate D2E/DX2 ! ! D9 D(4,1,5,8) 177.7188 estimate D2E/DX2 ! ! D10 D(1,5,8,9) 80.0 Frozen ! ! D11 D(6,5,8,9) -41.3522 estimate D2E/DX2 ! ! D12 D(7,5,8,9) -159.3277 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.745979 1.106694 1.225781 2 1 0 -1.689849 0.631149 2.230204 3 1 0 -0.832561 1.728634 1.093342 4 1 0 -2.620006 1.795390 1.232400 5 6 0 -1.874638 0.067519 0.109528 6 1 0 -2.780529 -0.560701 0.261979 7 1 0 -1.969311 0.570754 -0.878308 8 8 0 -0.720620 -0.754349 0.101531 9 1 0 -0.815132 -1.403678 0.785723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112726 0.000000 3 H 1.112961 1.797741 0.000000 4 H 1.112775 1.793394 1.794088 0.000000 5 C 1.530509 2.202065 2.193882 2.191336 0.000000 6 H 2.186187 2.546370 3.118782 2.553165 1.112897 7 H 2.182728 3.121633 2.553486 2.525515 1.112667 8 O 2.403909 2.718503 2.676084 3.374567 1.416788 9 H 2.713318 2.644272 3.147429 3.700152 1.934997 6 7 8 9 6 H 0.000000 7 H 1.799589 0.000000 8 O 2.075203 2.067658 0.000000 9 H 2.201750 2.828341 0.947987 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199435 -0.243296 -0.008402 2 1 0 1.252054 -0.978301 0.825360 3 1 0 1.288321 -0.807130 -0.963846 4 1 0 2.091676 0.416620 0.073367 5 6 0 -0.093601 0.574485 0.033425 6 1 0 -0.181332 1.119055 1.000010 7 1 0 -0.101624 1.327491 -0.785689 8 8 0 -1.201043 -0.294665 -0.126068 9 1 0 -1.375755 -0.707551 0.709204 --------------------------------------------------------------------- Rotational constants (GHZ): 32.8718094 9.3802251 8.2432918 Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.4987313823 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5139848. SCF Done: E(RHF) = -154.089889892 A.U. after 12 cycles Convg = 0.3320D-08 -V/T = 2.0016 S**2 = 0.0000 ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 72 NBasis= 72 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 69 NOA= 10 NOB= 10 NVA= 59 NVB= 59 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1736072030D-01 E2= -0.5658761048D-01 alpha-beta T2 = 0.1117363484D+00 E2= -0.3683474078D+00 beta-beta T2 = 0.1736072030D-01 E2= -0.5658761048D-01 ANorm= 0.1070727691D+01 E2 = -0.4815226287D+00 EUMP2 = -0.15457141252025D+03 DoAtom=TTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4883431. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.54678 -11.28309 -11.22762 -1.35686 -1.00200 Alpha occ. eigenvalues -- -0.83765 -0.68843 -0.62004 -0.58737 -0.54048 Alpha occ. eigenvalues -- -0.51653 -0.47230 -0.43451 Alpha virt. eigenvalues -- 0.17786 0.21670 0.23089 0.25620 0.26643 Alpha virt. eigenvalues -- 0.28489 0.38507 0.39508 0.59517 0.61864 Alpha virt. eigenvalues -- 0.66691 0.73335 0.75279 0.80395 0.84541 Alpha virt. eigenvalues -- 0.87821 0.87995 0.88518 0.90814 0.92479 Alpha virt. eigenvalues -- 1.12263 1.13558 1.17070 1.27400 1.33257 Alpha virt. eigenvalues -- 1.35582 1.45279 1.52767 1.60250 1.62789 Alpha virt. eigenvalues -- 1.67898 1.72909 1.84064 1.85933 1.88067 Alpha virt. eigenvalues -- 1.90776 1.92563 1.94463 1.95708 2.03390 Alpha virt. eigenvalues -- 2.06534 2.16216 2.25432 2.26722 2.35441 Alpha virt. eigenvalues -- 2.42800 2.48537 2.50642 2.55352 2.70473 Alpha virt. eigenvalues -- 2.72490 2.79135 2.84444 2.87010 3.33486 Alpha virt. eigenvalues -- 3.40118 3.46017 3.63781 4.11779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.608951 0.399286 0.402250 0.386270 0.424530 -0.040204 2 H 0.399286 0.649389 -0.028006 -0.023347 -0.026936 -0.007920 3 H 0.402250 -0.028006 0.623222 -0.022078 -0.025790 0.007596 4 H 0.386270 -0.023347 -0.022078 0.657419 -0.025636 -0.000277 5 C 0.424530 -0.026936 -0.025790 -0.025636 4.426164 0.409396 6 H -0.040204 -0.007920 0.007596 -0.000277 0.409396 0.689320 7 H -0.037640 0.006791 -0.007128 -0.001406 0.407652 -0.036520 8 O -0.050996 0.001118 0.002591 0.003991 0.301377 -0.029145 9 H -0.000659 0.003224 -0.000925 -0.000175 -0.043889 -0.010781 7 8 9 1 C -0.037640 -0.050996 -0.000659 2 H 0.006791 0.001118 0.003224 3 H -0.007128 0.002591 -0.000925 4 H -0.001406 0.003991 -0.000175 5 C 0.407652 0.301377 -0.043889 6 H -0.036520 -0.029145 -0.010781 7 H 0.638926 -0.021516 0.007283 8 O -0.021516 7.802924 0.366079 9 H 0.007283 0.366079 0.526767 Mulliken atomic charges: 1 1 C -0.091786 2 H 0.026400 3 H 0.048269 4 H 0.025238 5 C 0.153130 6 H 0.018535 7 H 0.043558 8 O -0.376422 9 H 0.153077 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008122 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.215224 6 H 0.000000 7 H 0.000000 8 O -0.223345 9 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 194.2089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8540 Y= 0.2402 Z= 1.4481 Tot= 1.6982 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7168 YY= -19.2314 ZZ= -18.7255 XY= 0.6323 XZ= -2.4660 YZ= -1.3820 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8255 YY= 0.6598 ZZ= 1.1657 XY= 0.6323 XZ= -2.4660 YZ= -1.3820 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.8963 YYY= -1.4375 ZZZ= 0.7284 XYY= -2.7921 XXY= -1.2650 XXZ= 3.3649 XZZ= -3.3599 YZZ= -1.0957 YYZ= 0.6572 XYZ= 1.8041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.5209 YYYY= -57.3218 ZZZZ= -33.6720 XXXY= 6.8411 XXXZ= -5.3483 YYYX= 3.4626 YYYZ= -2.0277 ZZZX= -2.3286 ZZZY= -1.1244 XXYY= -33.6640 XXZZ= -30.2766 YYZZ= -13.4287 XXYZ= -2.3033 YYXZ= -1.3286 ZZXY= 0.9138 N-N= 8.149873138226D+01 E-N=-5.247897263274D+02 KE= 1.538397995431D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006181145 0.010175942 0.002537805 2 1 -0.000144897 0.000499589 -0.006571568 3 1 -0.004963419 -0.006225330 -0.000856503 4 1 0.003606574 -0.003196872 0.000527725 5 6 -0.000772212 -0.000588144 0.011870603 6 1 -0.000345311 0.005647026 -0.001941242 7 1 0.003784370 -0.005245738 0.005386447 8 8 0.009499157 0.008925303 -0.025484400 9 1 -0.004483116 -0.009991775 0.014531133 ------------------------------------------------------------------- Cartesian Forces: Max 0.025484400 RMS 0.007883887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017778452 RMS 0.005241852 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00362 0.04308 0.05405 0.05505 0.05776 Eigenvalues --- 0.11375 0.11912 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21992 0.29376 0.32289 0.32295 Eigenvalues --- 0.32308 0.32313 0.32319 0.42948 0.58140 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.93089829D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03107227 RMS(Int)= 0.00104182 Iteration 2 RMS(Cart)= 0.00102667 RMS(Int)= 0.00064072 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00064072 Iteration 1 RMS(Cart)= 0.00023997 RMS(Int)= 0.00020489 Iteration 2 RMS(Cart)= 0.00011768 RMS(Int)= 0.00022906 Iteration 3 RMS(Cart)= 0.00005770 RMS(Int)= 0.00025550 Iteration 4 RMS(Cart)= 0.00002829 RMS(Int)= 0.00027093 Iteration 5 RMS(Cart)= 0.00001387 RMS(Int)= 0.00027898 Iteration 6 RMS(Cart)= 0.00000680 RMS(Int)= 0.00028303 Iteration 7 RMS(Cart)= 0.00000334 RMS(Int)= 0.00028504 Iteration 8 RMS(Cart)= 0.00000164 RMS(Int)= 0.00028603 Iteration 9 RMS(Cart)= 0.00000080 RMS(Int)= 0.00028652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10275 -0.00615 0.00000 -0.01881 -0.01881 2.08394 R2 2.10319 -0.00745 0.00000 -0.02280 -0.02280 2.08039 R3 2.10284 -0.00481 0.00000 -0.01470 -0.01470 2.08814 R4 2.89224 -0.00298 0.00000 -0.01000 -0.01000 2.88224 R5 2.10307 -0.00317 0.00000 -0.00971 -0.00971 2.09337 R6 2.10264 -0.00748 0.00000 -0.02286 -0.02286 2.07978 R7 2.67734 0.00477 0.00000 0.01100 0.01100 2.68834 R8 1.79144 0.01778 0.00000 0.03037 0.03037 1.82181 A1 1.88056 0.00247 0.00000 0.00525 0.00467 1.88523 A2 1.87418 0.00095 0.00000 0.00881 0.00893 1.88311 A3 1.95241 -0.00310 0.00000 -0.02256 -0.02279 1.92962 A4 1.87495 0.00168 0.00000 0.01720 0.01732 1.89227 A5 1.94081 -0.00359 0.00000 -0.02355 -0.02378 1.91703 A6 1.93749 0.00194 0.00000 0.01711 0.01724 1.95473 A7 1.93028 -0.00478 0.00000 -0.00983 -0.01254 1.91774 A8 1.92578 -0.00058 0.00000 -0.01357 -0.01230 1.91349 A9 1.90658 0.01218 0.00000 0.06054 0.05966 1.96624 A10 1.88353 0.00053 0.00000 -0.01808 -0.01795 1.86559 A11 1.91382 0.00056 0.00000 0.04423 0.04303 1.95686 A12 1.90356 -0.00819 0.00000 -0.06495 -0.06419 1.83937 A13 1.88815 -0.00657 0.00000 -0.04009 -0.04009 1.84806 D1 1.01976 0.00338 0.00000 0.04983 0.04950 1.06926 D2 3.10246 0.00062 0.00000 0.01241 0.01224 3.11469 D3 -1.08823 -0.00216 0.00000 -0.03790 -0.03796 -1.12619 D4 3.12336 0.00191 0.00000 0.02467 0.02473 -3.13510 D5 -1.07713 -0.00084 0.00000 -0.01274 -0.01254 -1.08966 D6 1.01537 -0.00363 0.00000 -0.06305 -0.06274 0.95264 D7 -1.07342 0.00294 0.00000 0.04213 0.04200 -1.03143 D8 1.00928 0.00019 0.00000 0.00472 0.00473 1.01401 D9 3.10178 -0.00260 0.00000 -0.04559 -0.04547 3.05631 D10 1.39626 -0.00056 0.00000 0.00000 0.00000 1.39627 D11 -0.72173 -0.00270 0.00000 -0.05377 -0.05615 -0.77788 D12 -2.78079 0.00114 0.00000 -0.01939 -0.02031 -2.80110 Item Value Threshold Converged? Maximum Force 0.017778 0.000450 NO RMS Force 0.005321 0.000300 NO Maximum Displacement 0.080814 0.001800 NO RMS Displacement 0.030673 0.001200 NO Predicted change in Energy=-2.050799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.760211 1.118938 1.230557 2 1 0 -1.708932 0.645275 2.225101 3 1 0 -0.843813 1.712198 1.088322 4 1 0 -2.625351 1.806343 1.226084 5 6 0 -1.866156 0.060134 0.137854 6 1 0 -2.791490 -0.532896 0.276439 7 1 0 -1.944113 0.549417 -0.844889 8 8 0 -0.708897 -0.763462 0.058766 9 1 0 -0.799661 -1.414535 0.763946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102771 0.000000 3 H 1.100897 1.782982 0.000000 4 H 1.104995 1.784920 1.789335 0.000000 5 C 1.525218 2.173410 2.162843 2.193141 0.000000 6 H 2.168510 2.521370 3.081080 2.530113 1.107761 7 H 2.160012 3.080477 2.509985 2.516521 1.100573 8 O 2.453932 2.770851 2.684600 3.411645 1.422607 9 H 2.749339 2.684132 3.143824 3.731055 1.924591 6 7 8 9 6 H 0.000000 7 H 1.773930 0.000000 8 O 2.106593 2.016433 0.000000 9 H 2.232114 2.784821 0.964060 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220847 -0.239490 -0.010585 2 1 0 1.283017 -0.935829 0.842263 3 1 0 1.267333 -0.831492 -0.937595 4 1 0 2.105252 0.421951 0.025989 5 6 0 -0.084212 0.548544 0.035398 6 1 0 -0.128693 1.149684 0.964800 7 1 0 -0.118036 1.257387 -0.805825 8 8 0 -1.230213 -0.279471 -0.122354 9 1 0 -1.386974 -0.680253 0.740323 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4993907 9.0772501 8.0941414 Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.3504255352 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5139848. SCF Done: E(RHF) = -154.090821327 A.U. after 10 cycles Convg = 0.8216D-08 -V/T = 2.0014 S**2 = 0.0000 ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 72 NBasis= 72 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 69 NOA= 10 NOB= 10 NVA= 59 NVB= 59 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1743514457D-01 E2= -0.5676002095D-01 alpha-beta T2 = 0.1117980438D+00 E2= -0.3687610886D+00 beta-beta T2 = 0.1743514457D-01 E2= -0.5676002095D-01 ANorm= 0.1070826005D+01 E2 = -0.4822811305D+00 EUMP2 = -0.15457310245708D+03 DoAtom=TTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4883431. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000673261 -0.000096049 0.001315300 2 1 0.000147869 -0.000057988 0.000973286 3 1 0.000663576 0.000178623 0.000085874 4 1 0.000233436 -0.001724235 -0.000998965 5 6 -0.000770813 0.003178692 -0.001969520 6 1 0.000416948 -0.001255797 -0.000366803 7 1 -0.000790589 0.001028509 -0.001221477 8 8 -0.002062354 -0.000515179 -0.000459432 9 1 0.001488665 -0.000736575 0.002641738 ------------------------------------------------------------------- Cartesian Forces: Max 0.003178692 RMS 0.001243871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002408107 RMS 0.001088276 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 8.24D-01 RLast= 1.80D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00363 0.04245 0.05445 0.05693 0.05899 Eigenvalues --- 0.11664 0.12717 0.15678 0.16000 0.16000 Eigenvalues --- 0.16869 0.23621 0.29323 0.31738 0.32293 Eigenvalues --- 0.32299 0.32315 0.33327 0.42819 0.55370 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.24632509D-05. Quartic linear search produced a step of -0.11876. Iteration 1 RMS(Cart)= 0.00696278 RMS(Int)= 0.00007368 Iteration 2 RMS(Cart)= 0.00003531 RMS(Int)= 0.00006551 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006551 Iteration 1 RMS(Cart)= 0.00002252 RMS(Int)= 0.00001928 Iteration 2 RMS(Cart)= 0.00001104 RMS(Int)= 0.00002155 Iteration 3 RMS(Cart)= 0.00000542 RMS(Int)= 0.00002404 Iteration 4 RMS(Cart)= 0.00000266 RMS(Int)= 0.00002549 Iteration 5 RMS(Cart)= 0.00000130 RMS(Int)= 0.00002625 Iteration 6 RMS(Cart)= 0.00000064 RMS(Int)= 0.00002664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08394 0.00091 0.00223 -0.00020 0.00203 2.08597 R2 2.08039 0.00064 0.00271 -0.00151 0.00120 2.08159 R3 2.08814 -0.00125 0.00175 -0.00551 -0.00376 2.08438 R4 2.88224 -0.00008 0.00119 -0.00165 -0.00046 2.88178 R5 2.09337 0.00028 0.00115 -0.00062 0.00053 2.09389 R6 2.07978 0.00160 0.00271 0.00112 0.00383 2.08361 R7 2.68834 0.00014 -0.00131 0.00185 0.00054 2.68888 R8 1.82181 0.00229 -0.00361 0.00780 0.00419 1.82600 A1 1.88523 -0.00035 -0.00055 0.00114 0.00064 1.88587 A2 1.88311 0.00057 -0.00106 0.00261 0.00153 1.88464 A3 1.92962 0.00090 0.00271 0.00202 0.00475 1.93437 A4 1.89227 0.00097 -0.00206 0.00722 0.00515 1.89742 A5 1.91703 0.00038 0.00282 -0.00034 0.00250 1.91953 A6 1.95473 -0.00241 -0.00205 -0.01207 -0.01414 1.94059 A7 1.91774 0.00106 0.00149 0.00601 0.00777 1.92552 A8 1.91349 0.00074 0.00146 -0.00036 0.00097 1.91446 A9 1.96624 -0.00229 -0.00708 -0.00121 -0.00820 1.95804 A10 1.86559 -0.00040 0.00213 -0.00194 0.00017 1.86576 A11 1.95686 -0.00049 -0.00511 -0.00380 -0.00876 1.94810 A12 1.83937 0.00151 0.00762 0.00101 0.00856 1.84793 A13 1.84806 0.00164 0.00476 0.00330 0.00806 1.85612 D1 1.06926 -0.00089 -0.00588 0.00252 -0.00335 1.06591 D2 3.11469 -0.00032 -0.00145 0.00348 0.00204 3.11674 D3 -1.12619 0.00064 0.00451 0.00376 0.00829 -1.11790 D4 -3.13510 -0.00053 -0.00294 0.00497 0.00201 -3.13309 D5 -1.08966 0.00005 0.00149 0.00593 0.00740 -1.08226 D6 0.95264 0.00101 0.00745 0.00621 0.01364 0.96628 D7 -1.03143 -0.00062 -0.00499 0.00592 0.00093 -1.03049 D8 1.01401 -0.00005 -0.00056 0.00688 0.00632 1.02033 D9 3.05631 0.00092 0.00540 0.00716 0.01257 3.06887 D10 1.39627 -0.00158 0.00000 0.00000 0.00000 1.39626 D11 -0.77788 -0.00081 0.00667 -0.00409 0.00279 -0.77509 D12 -2.80110 -0.00098 0.00241 -0.00046 0.00204 -2.79907 Item Value Threshold Converged? Maximum Force 0.002408 0.000450 NO RMS Force 0.001034 0.000300 NO Maximum Displacement 0.020200 0.001800 NO RMS Displacement 0.006980 0.001200 NO Predicted change in Energy=-7.587759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.756468 1.118559 1.231390 2 1 0 -1.701788 0.645627 2.227294 3 1 0 -0.842588 1.716274 1.086711 4 1 0 -2.627155 1.795654 1.223307 5 6 0 -1.868240 0.063893 0.135611 6 1 0 -2.790509 -0.535207 0.270715 7 1 0 -1.947256 0.556629 -0.847595 8 8 0 -0.711999 -0.762407 0.065169 9 1 0 -0.802621 -1.417608 0.769578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103847 0.000000 3 H 1.101532 1.784780 0.000000 4 H 1.103004 1.785176 1.791546 0.000000 5 C 1.524973 2.177443 2.164928 2.181291 0.000000 6 H 2.174185 2.531380 3.086975 2.523298 1.108041 7 H 2.162023 3.085955 2.511296 2.507206 1.102600 8 O 2.447247 2.763516 2.684112 3.398938 1.422894 9 H 2.748679 2.681488 3.150141 3.722881 1.931917 6 7 8 9 6 H 0.000000 7 H 1.775894 0.000000 8 O 2.100969 2.024562 0.000000 9 H 2.231411 2.796971 0.966278 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218005 -0.241585 -0.010509 2 1 0 1.278002 -0.946876 0.836512 3 1 0 1.270860 -0.823946 -0.944015 4 1 0 2.094232 0.426472 0.039932 5 6 0 -0.083445 0.551914 0.035669 6 1 0 -0.138535 1.146879 0.968802 7 1 0 -0.112303 1.267353 -0.802806 8 8 0 -1.226323 -0.280636 -0.123438 9 1 0 -1.389026 -0.686765 0.738119 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2330129 9.1217832 8.1163505 Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.3583877398 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5139848. SCF Done: E(RHF) = -154.090933707 A.U. after 9 cycles Convg = 0.5588D-08 -V/T = 2.0015 S**2 = 0.0000 ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 72 NBasis= 72 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 69 NOA= 10 NOB= 10 NVA= 59 NVB= 59 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1743028060D-01 E2= -0.5674262527D-01 alpha-beta T2 = 0.1118181502D+00 E2= -0.3687597889D+00 beta-beta T2 = 0.1743028060D-01 E2= -0.5674262527D-01 ANorm= 0.1070830851D+01 E2 = -0.4822450395D+00 EUMP2 = -0.15457317874663D+03 DoAtom=TTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4883431. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259164 -0.000603795 0.000952267 2 1 0.000035453 -0.000038068 0.000015347 3 1 0.000089262 -0.000115984 -0.000044100 4 1 -0.000313166 0.000048065 -0.000103338 5 6 0.000599571 0.001293216 -0.000583474 6 1 -0.000015536 -0.000062880 -0.000053239 7 1 0.000041401 0.000056854 -0.000119888 8 8 -0.000937177 -0.001957422 -0.001036841 9 1 0.000759357 0.001380015 0.000973267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957422 RMS 0.000696227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001578902 RMS 0.000402053 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.01D+00 RLast= 3.46D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00363 0.04298 0.05515 0.05680 0.05860 Eigenvalues --- 0.11576 0.12456 0.14877 0.15994 0.16000 Eigenvalues --- 0.17178 0.23827 0.29358 0.32045 0.32273 Eigenvalues --- 0.32296 0.32309 0.33460 0.42757 0.56924 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.02059148D-06. Quartic linear search produced a step of -0.00574. Iteration 1 RMS(Cart)= 0.00071086 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08597 0.00003 -0.00001 0.00014 0.00013 2.08610 R2 2.08159 0.00002 -0.00001 0.00008 0.00007 2.08166 R3 2.08438 0.00028 0.00002 0.00077 0.00079 2.08517 R4 2.88178 0.00007 0.00000 0.00021 0.00021 2.88200 R5 2.09389 0.00004 0.00000 0.00014 0.00013 2.09403 R6 2.08361 0.00013 -0.00002 0.00048 0.00046 2.08407 R7 2.68888 0.00019 0.00000 0.00046 0.00046 2.68934 R8 1.82600 -0.00030 -0.00002 -0.00041 -0.00043 1.82557 A1 1.88587 0.00003 0.00000 0.00005 0.00004 1.88591 A2 1.88464 0.00010 -0.00001 0.00063 0.00063 1.88527 A3 1.93437 0.00002 -0.00003 0.00010 0.00008 1.93444 A4 1.89742 0.00020 -0.00003 0.00156 0.00153 1.89895 A5 1.91953 -0.00012 -0.00001 -0.00070 -0.00072 1.91881 A6 1.94059 -0.00021 0.00008 -0.00155 -0.00146 1.93913 A7 1.92552 -0.00058 -0.00004 0.00095 0.00091 1.92642 A8 1.91446 0.00067 -0.00001 -0.00029 -0.00030 1.91416 A9 1.95804 0.00004 0.00005 0.00011 0.00016 1.95820 A10 1.86576 -0.00001 0.00000 0.00000 0.00000 1.86576 A11 1.94810 -0.00001 0.00005 -0.00031 -0.00026 1.94783 A12 1.84793 -0.00005 -0.00005 -0.00054 -0.00058 1.84735 A13 1.85612 -0.00028 -0.00005 -0.00158 -0.00163 1.85449 D1 1.06591 -0.00015 0.00002 -0.00025 -0.00023 1.06568 D2 3.11674 -0.00011 -0.00001 0.00014 0.00013 3.11687 D3 -1.11790 0.00028 -0.00005 -0.00065 -0.00069 -1.11860 D4 -3.13309 -0.00018 -0.00001 -0.00058 -0.00059 -3.13367 D5 -1.08226 -0.00013 -0.00004 -0.00019 -0.00023 -1.08249 D6 0.96628 0.00025 -0.00008 -0.00097 -0.00105 0.96523 D7 -1.03049 -0.00015 -0.00001 -0.00009 -0.00010 -1.03059 D8 1.02033 -0.00010 -0.00004 0.00030 0.00026 1.02059 D9 3.06887 0.00028 -0.00007 -0.00049 -0.00056 3.06831 D10 1.39626 -0.00158 0.00000 0.00000 0.00000 1.39626 D11 -0.77509 -0.00083 -0.00002 -0.00110 -0.00112 -0.77621 D12 -2.79907 -0.00078 -0.00001 -0.00063 -0.00064 -2.79971 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.001547 0.001800 YES RMS Displacement 0.000711 0.001200 YES Predicted change in Energy=-1.007969D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1038 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1015 -DE/DX = 0.0 ! ! R3 R(1,4) 1.103 -DE/DX = 0.0003 ! ! R4 R(1,5) 1.525 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.108 -DE/DX = 0.0 ! ! R6 R(5,7) 1.1026 -DE/DX = 0.0001 ! ! R7 R(5,8) 1.4229 -DE/DX = 0.0002 ! ! R8 R(8,9) 0.9663 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 108.0522 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.982 -DE/DX = 0.0001 ! ! A3 A(2,1,5) 110.831 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.714 -DE/DX = 0.0002 ! ! A5 A(3,1,5) 109.9808 -DE/DX = -0.0001 ! ! A6 A(4,1,5) 111.1877 -DE/DX = -0.0002 ! ! A7 A(1,5,6) 110.3239 -DE/DX = -0.0006 ! ! A8 A(1,5,7) 109.6904 -DE/DX = 0.0007 ! ! A9 A(1,5,8) 112.1873 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.9 -DE/DX = 0.0 ! ! A11 A(6,5,8) 111.6176 -DE/DX = 0.0 ! ! A12 A(7,5,8) 105.8788 -DE/DX = -0.0001 ! ! A13 A(5,8,9) 106.3478 -DE/DX = -0.0003 ! ! D1 D(2,1,5,6) 61.0724 -DE/DX = -0.0002 ! ! D2 D(2,1,5,7) 178.5758 -DE/DX = -0.0001 ! ! D3 D(2,1,5,8) -64.0512 -DE/DX = 0.0003 ! ! D4 D(3,1,5,6) -179.5126 -DE/DX = -0.0002 ! ! D5 D(3,1,5,7) -62.0092 -DE/DX = -0.0001 ! ! D6 D(3,1,5,8) 55.3638 -DE/DX = 0.0003 ! ! D7 D(4,1,5,6) -59.0429 -DE/DX = -0.0002 ! ! D8 D(4,1,5,7) 58.4605 -DE/DX = -0.0001 ! ! D9 D(4,1,5,8) 175.8335 -DE/DX = 0.0003 ! ! D10 D(1,5,8,9) 79.9999 -DE/DX = -0.0016 ! ! D11 D(6,5,8,9) -44.4093 -DE/DX = -0.0008 ! ! D12 D(7,5,8,9) -160.3747 -DE/DX = -0.0008 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.756468 1.118559 1.231390 2 1 0 -1.701788 0.645627 2.227294 3 1 0 -0.842588 1.716274 1.086711 4 1 0 -2.627155 1.795654 1.223307 5 6 0 -1.868240 0.063893 0.135611 6 1 0 -2.790509 -0.535207 0.270715 7 1 0 -1.947256 0.556629 -0.847595 8 8 0 -0.711999 -0.762407 0.065169 9 1 0 -0.802621 -1.417608 0.769578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103847 0.000000 3 H 1.101532 1.784780 0.000000 4 H 1.103004 1.785176 1.791546 0.000000 5 C 1.524973 2.177443 2.164928 2.181291 0.000000 6 H 2.174185 2.531380 3.086975 2.523298 1.108041 7 H 2.162023 3.085955 2.511296 2.507206 1.102600 8 O 2.447247 2.763516 2.684112 3.398938 1.422894 9 H 2.748679 2.681488 3.150141 3.722881 1.931917 6 7 8 9 6 H 0.000000 7 H 1.775894 0.000000 8 O 2.100969 2.024562 0.000000 9 H 2.231411 2.796971 0.966278 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218005 -0.241585 -0.010509 2 1 0 1.278002 -0.946876 0.836512 3 1 0 1.270860 -0.823946 -0.944015 4 1 0 2.094232 0.426472 0.039932 5 6 0 -0.083445 0.551914 0.035669 6 1 0 -0.138535 1.146879 0.968802 7 1 0 -0.112303 1.267353 -0.802806 8 8 0 -1.226323 -0.280636 -0.123438 9 1 0 -1.389026 -0.686765 0.738119 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2330129 9.1217832 8.1163505 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.55102 -11.27962 -11.22529 -1.35197 -1.00617 Alpha occ. eigenvalues -- -0.83760 -0.68603 -0.61754 -0.58751 -0.54428 Alpha occ. eigenvalues -- -0.51886 -0.47348 -0.43697 Alpha virt. eigenvalues -- 0.17722 0.21785 0.23350 0.25416 0.26575 Alpha virt. eigenvalues -- 0.28503 0.38665 0.39741 0.59693 0.62008 Alpha virt. eigenvalues -- 0.66465 0.72311 0.75030 0.80541 0.84784 Alpha virt. eigenvalues -- 0.87952 0.88799 0.88973 0.90220 0.92717 Alpha virt. eigenvalues -- 1.12045 1.13443 1.17257 1.27359 1.33346 Alpha virt. eigenvalues -- 1.34790 1.46545 1.52956 1.59460 1.62390 Alpha virt. eigenvalues -- 1.67979 1.72982 1.84948 1.86379 1.88531 Alpha virt. eigenvalues -- 1.92149 1.93577 1.95307 1.97142 2.04385 Alpha virt. eigenvalues -- 2.06154 2.16283 2.25630 2.26949 2.35336 Alpha virt. eigenvalues -- 2.41548 2.50388 2.51361 2.54083 2.73193 Alpha virt. eigenvalues -- 2.74609 2.79551 2.85122 2.89413 3.32604 Alpha virt. eigenvalues -- 3.39430 3.45976 3.62364 4.09272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.592003 0.398947 0.402162 0.389733 0.425744 -0.042318 2 H 0.398947 0.652916 -0.027973 -0.023099 -0.028152 -0.008068 3 H 0.402162 -0.027973 0.625382 -0.021085 -0.026590 0.008211 4 H 0.389733 -0.023099 -0.021085 0.648782 -0.023683 -0.000478 5 C 0.425744 -0.028152 -0.026590 -0.023683 4.422564 0.408968 6 H -0.042318 -0.008068 0.008211 -0.000478 0.408968 0.691666 7 H -0.038014 0.007406 -0.007924 -0.001904 0.408572 -0.036784 8 O -0.046020 0.001112 0.002901 0.003577 0.306288 -0.027357 9 H -0.000967 0.003389 -0.001027 -0.000150 -0.047250 -0.010774 7 8 9 1 C -0.038014 -0.046020 -0.000967 2 H 0.007406 0.001112 0.003389 3 H -0.007924 0.002901 -0.001027 4 H -0.001904 0.003577 -0.000150 5 C 0.408572 0.306288 -0.047250 6 H -0.036784 -0.027357 -0.010774 7 H 0.647600 -0.024699 0.008248 8 O -0.024699 7.811126 0.359000 9 H 0.008248 0.359000 0.528081 Mulliken atomic charges: 1 1 C -0.081269 2 H 0.023522 3 H 0.045943 4 H 0.028308 5 C 0.153540 6 H 0.016935 7 H 0.037500 8 O -0.385928 9 H 0.161449 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016504 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.207974 6 H 0.000000 7 H 0.000000 8 O -0.224478 9 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 195.7121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9433 Y= 0.2151 Z= 1.4696 Tot= 1.7595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7129 YY= -19.3342 ZZ= -18.6407 XY= 0.7009 XZ= -2.4466 YZ= -1.2947 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8170 YY= 0.5617 ZZ= 1.2553 XY= 0.7009 XZ= -2.4466 YZ= -1.2947 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4001 YYY= -1.3262 ZZZ= 0.7903 XYY= -2.6768 XXY= -1.0155 XXZ= 3.4441 XZZ= -3.4495 YZZ= -1.1218 YYZ= 0.7150 XYZ= 1.8160 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.4739 YYYY= -55.8302 ZZZZ= -33.3714 XXXY= 7.0640 XXXZ= -5.4412 YYYX= 3.3188 YYYZ= -1.5727 ZZZX= -2.2710 ZZZY= -1.1862 XXYY= -34.0726 XXZZ= -30.6323 YYZZ= -13.1517 XXYZ= -2.3682 YYXZ= -1.2747 ZZXY= 1.0003 N-N= 8.135838773977D+01 E-N=-5.245279545921D+02 KE= 1.538619863314D+02 Test job not archived. 1\1\GINC-ELF43\FOpt\RMP2-FC\CC-pVDZ\C2H6O1\CJWU\26-Feb-2009\0\\# MP2/c c-pvdz opt=modredundant maxdisk=30GB test\\Generated with COMPARE prog ram by Chuanjie Wu\\0,1\C,-1.7564681669,1.1185585807,1.2313901553\H,-1 .7017881655,0.6456265928,2.2272939085\H,-0.8425880374,1.7162735173,1.0 867108962\H,-2.6271548494,1.7956538258,1.2233073951\C,-1.8682400239,0. 0638933121,0.1356109462\H,-2.7905092184,-0.5352072678,0.2707146607\H,- 1.9472560983,0.5566285083,-0.847595149\O,-0.7119991044,-0.7624067849,0 .0651694226\H,-0.8026213358,-1.4176082844,0.7695777643\\Version=EM64M- G03RevE.01\State=1-A\HF=-154.0909337\MP2=-154.5731787\RMSD=5.588e-09\R MSF=6.962e-04\Thermal=0.\Dipole=-0.4406764,-0.0921517,0.4212152\PG=C01 [X(C2H6O1)]\\@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 0 minutes 40.4 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 26 18:39:25 2009.